[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate

C12H9IN2O2S — CID 46948701

IUPAC[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate
SMILESCC(=NOC(=O)c1ccc(I)cc1)c1nccs1
InChIInChI=1S/C12H9IN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyIVTPEBQGBIHMKX-UHFFFAOYSA-N
MW372.19 g/mol
LogP3.33
Rot. Bonds3

About [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate

[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate (PubChem CID 46948701) has the molecular formula C12H9IN2O2S and a molecular weight of 372.19 g/mol. Its IUPAC name is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate.

Molecular Properties

Compound Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate
PubChem CID46948701
Molecular FormulaC12H9IN2O2S
Molecular Weight372.19 g/mol
Exact Mass371.94
IUPAC Name[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate
SMILESCC(=NOC(=O)c1ccc(I)cc1)c1nccs1
InChIInChI=1S/C12H9IN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyIVTPEBQGBIHMKX-UHFFFAOYSA-N
XLogP3.33
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate?
The IUPAC name of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate (CID 46948701) is [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate.
What is the SMILES notation for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate?
The canonical SMILES for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate is CC(=NOC(=O)c1ccc(I)cc1)c1nccs1.
What is the InChIKey of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate?
The InChIKey is IVTPEBQGBIHMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3.
What are the key properties of [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate?
[1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate has a molecular weight of 372.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-thiazol-2-yl)ethylideneamino] 4-iodobenzoate is sourced from PubChem (CID 46948701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).